FMO DATABASE

FMODB ID: G66G1

Calculation Name: 5EOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EOA

Chain ID: A

ChEMBL ID:

UniProt ID: Q96CV9

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	72
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-339745.146827
FMO2-HF: Nuclear repulsion	309063.116812
FMO2-HF: Total energy	-30682.030015
FMO2-MP2: Total energy	-30769.581075

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:30:PRO)

Summations of interaction energy for fragment #1(A:30:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-23.676	-20.315	12.194	-8.104	-7.451	-0.068

Interaction energy analysis for fragmet #1(A:30:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	32	LEU	0	0.032	0.010	3.363	-4.500	-1.571	0.038	-1.362	-1.605	0.004
4	A	33	ASP	-1	-0.890	-0.920	1.830	-20.053	-20.199	12.156	-6.531	-5.479	-0.072
5	A	34	THR	0	-0.076	-0.046	3.915	0.347	0.925	0.000	-0.211	-0.367	0.000
6	A	35	PHE	0	-0.032	-0.006	6.099	0.408	0.408	0.000	0.000	0.000	0.000
7	A	36	THR	0	0.015	-0.028	9.781	0.068	0.068	0.000	0.000	0.000	0.000
8	A	37	PRO	0	0.007	-0.027	12.449	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	38	GLU	-1	-0.934	-0.950	15.644	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.774	-0.863	11.737	-0.318	-0.318	0.000	0.000	0.000	0.000
11	A	40	LEU	0	-0.015	-0.003	12.076	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	41	LEU	0	0.009	-0.001	15.368	0.008	0.008	0.000	0.000	0.000	0.000
13	A	42	GLN	0	-0.042	-0.026	17.893	0.027	0.027	0.000	0.000	0.000	0.000
14	A	43	GLN	0	-0.013	-0.011	14.518	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	44	MET	0	-0.027	-0.013	17.454	0.021	0.021	0.000	0.000	0.000	0.000
16	A	45	LYS	1	0.927	0.971	20.385	0.146	0.146	0.000	0.000	0.000	0.000
17	A	46	GLU	-1	-0.810	-0.879	19.274	-0.255	-0.255	0.000	0.000	0.000	0.000
18	A	47	LEU	0	0.010	0.006	19.382	0.016	0.016	0.000	0.000	0.000	0.000
19	A	48	LEU	0	0.007	0.008	22.184	0.015	0.015	0.000	0.000	0.000	0.000
20	A	49	THR	0	-0.025	-0.027	25.392	0.018	0.018	0.000	0.000	0.000	0.000
21	A	50	LYS	1	0.940	0.967	22.325	0.262	0.262	0.000	0.000	0.000	0.000
22	A	51	ASN	0	-0.020	-0.024	24.131	0.013	0.013	0.000	0.000	0.000	0.000
23	A	52	HIS	0	0.043	0.037	27.652	0.010	0.010	0.000	0.000	0.000	0.000
24	A	53	GLN	0	0.030	-0.001	29.838	0.012	0.012	0.000	0.000	0.000	0.000
25	A	54	LEU	0	0.002	0.016	28.250	0.007	0.007	0.000	0.000	0.000	0.000
26	A	55	LYS	1	0.830	0.892	31.268	0.116	0.116	0.000	0.000	0.000	0.000
27	A	56	GLU	-1	-0.783	-0.870	33.523	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	57	ALA	0	0.024	0.010	34.218	0.006	0.006	0.000	0.000	0.000	0.000
29	A	58	MET	0	-0.006	-0.006	32.071	0.005	0.005	0.000	0.000	0.000	0.000
30	A	59	LYS	1	0.838	0.921	36.900	0.091	0.091	0.000	0.000	0.000	0.000
31	A	60	LEU	0	0.013	0.012	38.671	0.004	0.004	0.000	0.000	0.000	0.000
32	A	61	ASN	0	0.025	0.008	36.908	0.007	0.007	0.000	0.000	0.000	0.000
33	A	62	ASN	0	-0.048	-0.031	39.841	0.006	0.006	0.000	0.000	0.000	0.000
34	A	63	GLN	0	-0.025	-0.008	42.723	0.002	0.002	0.000	0.000	0.000	0.000
35	A	64	ALA	0	-0.005	-0.005	43.659	0.003	0.003	0.000	0.000	0.000	0.000
36	A	65	MET	0	-0.007	-0.012	42.848	0.002	0.002	0.000	0.000	0.000	0.000
37	A	66	LYS	1	0.924	0.977	45.843	0.070	0.070	0.000	0.000	0.000	0.000
38	A	67	GLY	0	0.099	0.057	48.671	0.002	0.002	0.000	0.000	0.000	0.000
39	A	68	ARG	1	0.795	0.848	47.145	0.065	0.065	0.000	0.000	0.000	0.000
40	A	69	PHE	0	0.013	0.012	49.899	0.002	0.002	0.000	0.000	0.000	0.000
41	A	70	GLU	-1	-0.916	-0.956	51.543	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	71	GLU	-1	-0.810	-0.863	52.252	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	72	LEU	0	-0.022	-0.016	51.282	0.002	0.002	0.000	0.000	0.000	0.000
44	A	73	SER	0	-0.028	-0.022	55.142	0.002	0.002	0.000	0.000	0.000	0.000
45	A	74	ALA	0	-0.001	-0.003	57.432	0.002	0.002	0.000	0.000	0.000	0.000
46	A	75	TRP	0	-0.030	-0.012	57.706	0.001	0.001	0.000	0.000	0.000	0.000
47	A	76	THR	0	-0.022	-0.019	58.702	0.002	0.002	0.000	0.000	0.000	0.000
48	A	77	GLU	-1	-0.772	-0.878	60.608	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	78	LYS	1	0.886	0.932	62.911	0.040	0.040	0.000	0.000	0.000	0.000
50	A	79	GLN	0	-0.050	-0.022	62.114	0.001	0.001	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.795	0.884	62.065	0.043	0.043	0.000	0.000	0.000	0.000
52	A	81	GLU	-1	-0.941	-0.961	66.720	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	82	GLU	-1	-0.798	-0.886	66.683	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	83	ARG	1	0.839	0.911	67.947	0.035	0.035	0.000	0.000	0.000	0.000
55	A	84	GLN	0	-0.021	-0.019	69.888	0.002	0.002	0.000	0.000	0.000	0.000
56	A	85	PHE	0	0.034	0.026	72.602	0.001	0.001	0.000	0.000	0.000	0.000
57	A	86	PHE	0	0.026	0.002	70.289	0.001	0.001	0.000	0.000	0.000	0.000
58	A	87	GLU	-1	-0.828	-0.901	73.158	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	88	ILE	0	-0.032	0.001	75.400	0.001	0.001	0.000	0.000	0.000	0.000
60	A	89	GLN	0	0.001	0.004	77.899	0.001	0.001	0.000	0.000	0.000	0.000
61	A	90	SER	0	-0.036	-0.021	77.466	0.001	0.001	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.784	0.892	77.120	0.028	0.028	0.000	0.000	0.000	0.000
63	A	92	GLU	-1	-0.750	-0.874	81.628	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	93	ALA	0	-0.047	-0.034	82.837	0.001	0.001	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.850	0.921	79.517	0.027	0.027	0.000	0.000	0.000	0.000
66	A	95	GLU	-1	-0.898	-0.951	84.874	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.954	0.972	86.701	0.022	0.022	0.000	0.000	0.000	0.000
68	A	97	LEU	0	-0.023	-0.004	87.870	0.000	0.000	0.000	0.000	0.000	0.000
69	A	98	MET	0	-0.020	-0.029	87.625	0.000	0.000	0.000	0.000	0.000	0.000
70	A	99	ALA	0	-0.015	0.011	91.665	0.000	0.000	0.000	0.000	0.000	0.000
71	A	100	LEU	0	-0.091	-0.040	92.844	0.001	0.001	0.000	0.000	0.000	0.000
72	A	101	SER	0	-0.009	0.012	95.634	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:PRO)